About 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen
4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen (PubChem CID 164557108) has the molecular formula C18H38N3O8S-
and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen.
Molecular Properties
| Compound Name | 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen |
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| PubChem CID | 164557108 |
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| Molecular Formula | C18H38N3O8S- |
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| Molecular Weight | 456.58 g/mol |
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| Exact Mass | 456.24 |
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| IUPAC Name | 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen |
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| SMILES | CCOCC(=O)NCCOCCOCCOCCOCCN1CCN(S(=O)[O-])CC1.[H][H] |
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| InChI | InChI=1S/C18H37N3O8S.H2/c1-2-25-17-18(22)19-3-9-26-11-13-28-15-16-29-14-12-27-10-8-20-4-6-21(7-5-20)30(23)24;/h2-17H2,1H3,(H,19,22)(H,23,24);1H/p-1 |
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| InChIKey | OFMFKQJAVARFQJ-UHFFFAOYSA-M |
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| XLogP | -1.14 |
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| TPSA | 121.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.58 |
| LogP ≤ 5 | -1.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen?
The IUPAC name of 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen (CID 164557108) is 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen?
The canonical SMILES for 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen is CCOCC(=O)NCCOCCOCCOCCOCCN1CCN(S(=O)[O-])CC1.[H][H].
What is the InChIKey of 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen?
The InChIKey is OFMFKQJAVARFQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H37N3O8S.H2/c1-2-25-17-18(22)19-3-9-26-11-13-28-15-16-29-14-12-27-10-8-20-4-6-21(7-5-20)30(23)24;/h2-17H2,1H3,(H,19,22)(H,23,24);1H/p-1.
What are the key properties of 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen?
4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen has a molecular weight of 456.58 g/mol, XLogP of -1.14, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-sulfinate;molecular hydrogen is sourced from PubChem (CID 164557108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).